CCCBDB calculation results Page

using model chemistry: HF/CEP-31G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at HF/CEP-31G*

Rotational Constants (cm^-1) from geometry optimized at HF/CEP-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/CEP-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-43.468302
Energy at 298.15K	-43.479828
Nuclear repulsion energy	115.497152

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4142	3719	26.09
2	A	3303	2966	144.82
3	A	3302	2965	82.77
4	A	3292	2956	1.62
5	A	3291	2956	7.16
6	A	3275	2941	112.17
7	A	3266	2933	11.65
8	A	3225	2896	13.02
9	A	3209	2882	74.49
10	A	3203	2876	31.28
11	A	1644	1477	5.28
12	A	1635	1468	4.11
13	A	1627	1461	0.99
14	A	1615	1450	0.04
15	A	1612	1447	0.07
16	A	1602	1438	0.00
17	A	1564	1405	4.45
18	A	1555	1397	24.66
19	A	1545	1387	10.25
20	A	1478	1327	50.86
21	A	1374	1234	28.69
22	A	1367	1227	83.84
23	A	1263	1134	57.40
24	A	1136	1020	3.28
25	A	1118	1004	18.03
26	A	1037	931	38.12
27	A	1035	929	0.00
28	A	1002	900	0.03
29	A	990	889	0.00
30	A	795	714	2.92
31	A	490	440	14.71
32	A	484	435	11.50
33	A	438	393	0.22
34	A	359	323	18.88
35	A	355	319	1.49
36	A	327	294	119.07
37	A	296	265	0.06
38	A	286	256	6.76
39	A	233	209	3.30

Unscaled Zero Point Vibrational Energy (zpe) 31883.2 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 28631.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/CEP-31G*

A	B	C
0.15639	0.15570	0.14914

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.000	0.028
H2	1.719	1.287	-0.322
H3	0.194	2.160	-0.118
H4	0.538	1.310	-1.634
C5	0.648	1.267	-0.549
H6	-1.984	0.882	0.187
H7	-1.983	-0.884	0.187
H8	-1.713	-0.001	-1.326
C9	-1.518	-0.001	-0.252
H10	0.197	-2.160	-0.117
H11	1.720	-1.285	-0.322
H12	0.539	-1.309	-1.634
C13	0.650	-1.266	-0.548
H14	1.032	0.001	1.685
O15	0.111	0.000	1.449

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1835	2.1743	2.1858	1.5401	2.1680	2.1680	2.1758	1.5341	2.1743	2.1835	2.1858	1.5401	1.9574	1.4265
H2	2.1835		1.7686	1.7651	1.0941	3.7596	4.3216	3.8008	3.4845	3.7733	2.5721	3.1391	2.7773	2.4805	2.7165
H3	2.1743	1.7686		1.7719	1.0906	2.5437	3.7549	3.1251	2.7602	4.3195	3.7734	3.8018	3.4832	2.9349	2.6696
H4	2.1858	1.7651	1.7719		1.0916	3.1400	3.8058	2.6234	2.8028	3.8018	3.1388	2.6193	2.7978	3.6016	3.3770
C5	1.5401	1.0941	1.0906	1.0916		2.7606	3.4778	2.7912	2.5281	3.4832	2.7773	2.7979	2.5335	2.5960	2.4262
H6	2.1680	3.7596	2.5437	3.1400	2.7606		1.7661	1.7720	1.0903	3.7549	4.3217	3.8059	3.4778	3.4813	2.6001
H7	2.1680	4.3216	3.7549	3.8058	3.4778	1.7661		1.7720	1.0903	2.5437	3.7596	3.1397	2.7605	3.4813	2.6002
H8	2.1758	3.8008	3.1251	2.6234	2.7912	1.7720	1.7720		1.0912	3.1254	3.8009	2.6234	2.7913	4.0745	3.3209
C9	1.5341	3.4845	2.7602	2.8028	2.5281	1.0903	1.0903	1.0912		2.7603	3.4846	2.8028	2.5281	3.2026	2.3556
H10	2.1743	3.7733	4.3195	3.8018	3.4832	3.7549	2.5437	3.1254	2.7603		1.7686	1.7719	1.0906	2.9347	2.6695
H11	2.1835	2.5721	3.7734	3.1388	2.7773	4.3217	3.7596	3.8009	3.4846	1.7686		1.7651	1.0941	2.4807	2.7166
H12	2.1858	3.1391	3.8018	2.6193	2.7979	3.8059	3.1397	2.6234	2.8028	1.7719	1.7651		1.0916	3.6017	3.3770
C13	1.5401	2.7773	3.4832	2.7978	2.5335	3.4778	2.7605	2.7913	2.5281	1.0906	1.0941	1.0916		2.5960	2.4263
H14	1.9574	2.4805	2.9349	3.6016	2.5960	3.4813	3.4813	4.0745	3.2026	2.9347	2.4807	3.6017	2.5960		0.9510
O15	1.4265	2.7165	2.6696	3.3770	2.4262	2.6001	2.6002	3.3209	2.3556	2.6695	2.7166	3.3770	2.4263	0.9510

picture of Ethanol, 1,1-dimethyl- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H2	110.837	C1	C5	H3	110.321
C1	C5	H4	111.167	C1	C9	H6	110.252
C1	C9	H7	110.251	C1	C9	H8	110.819
C1	C13	H10	110.318	C1	C13	H11	110.839
C1	C13	H12	111.167	C1	O15	H14	109.189
H2	C5	H3	108.111	H2	C5	H4	107.721
H3	C5	H4	108.578	C5	C1	C9	110.646
C5	C1	C13	110.676	C5	C1	O15	109.681
H6	C9	H7	108.170	H6	C9	H8	108.640
H7	C9	H8	108.640	C9	C1	C13	110.647
C9	C1	O15	105.376	H10	C13	H11	108.111
H10	C13	H12	108.579	H11	C13	H12	107.721
C13	C1	O15	109.681

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	0.325
2	H	0.107
3	H	0.142
4	H	0.099
5	C	-0.403
6	H	0.131
7	H	0.131
8	H	0.092
9	C	-0.360
10	H	0.142
11	H	0.107
12	H	0.099
13	C	-0.403
14	H	0.413
15	O	-0.623

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.299	0.001	-1.268	1.816
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.193	0.002	2.941
y	0.002	-33.513	0.002
z	2.941	0.002	-35.009

Traceless
	x	y	z
x	3.068	0.002	2.941
y	0.002	-0.411	0.002
z	2.941	0.002	-2.656

Polar
3z²-r²	-5.313
x²-y²	2.319
xy	0.002
xz	2.941
yz	0.002

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.814	0.000	0.114
y	0.000	6.472	0.000
z	0.114	0.000	6.415

<r²> (average value of r²) Å²

<r²>	107.842
(<r²>)^1/2	10.385

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C4H10O (Ethanol, 1,1-dimethyl-)

using model chemistry: HF/CEP-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₄H₁₀O (Ethanol, 1,1-dimethyl-)